N-methyl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine

C9H15F3N2O — CID 118447155

IUPACN-methyl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine
SMILESCNC1CC2COCC(C1)N2C(F)(F)F
InChIInChI=1S/C9H15F3N2O/c1-13-6-2-7-4-15-5-8(3-6)14(7)9(10,11)12/h6-8,13H,2-5H2,1H3
InChIKeyVQTHUSGTUAPMBL-UHFFFAOYSA-N
MW224.23 g/mol
LogP0.96
Rot. Bonds1

About N-methyl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine

N-methyl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine (PubChem CID 118447155) has the molecular formula C9H15F3N2O and a molecular weight of 224.23 g/mol. Its IUPAC name is N-methyl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine.

Molecular Properties

Compound NameN-methyl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine
PubChem CID118447155
Molecular FormulaC9H15F3N2O
Molecular Weight224.23 g/mol
Exact Mass224.11
IUPAC NameN-methyl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine
SMILESCNC1CC2COCC(C1)N2C(F)(F)F
InChIInChI=1S/C9H15F3N2O/c1-13-6-2-7-4-15-5-8(3-6)14(7)9(10,11)12/h6-8,13H,2-5H2,1H3
InChIKeyVQTHUSGTUAPMBL-UHFFFAOYSA-N
XLogP0.96
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine?
The IUPAC name of N-methyl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine (CID 118447155) is N-methyl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine.
What is the SMILES notation for N-methyl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine?
The canonical SMILES for N-methyl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine is CNC1CC2COCC(C1)N2C(F)(F)F.
What is the InChIKey of N-methyl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine?
The InChIKey is VQTHUSGTUAPMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O/c1-13-6-2-7-4-15-5-8(3-6)14(7)9(10,11)12/h6-8,13H,2-5H2,1H3.
What are the key properties of N-methyl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine?
N-methyl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine has a molecular weight of 224.23 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine is sourced from PubChem (CID 118447155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).